methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C29H34ClFN6O3 — CID 177322711

IUPACmethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCCCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C29H34ClFN6O3/c1-7-8-22-26(34-19-9-10-20(30)21(31)14-19)32-15-23(35-22)27(38)37-12-11-36(16-29(37,4)5)24-13-17(2)25(18(3)33-24)28(39)40-6/h9-10,13-15H,7-8,11-12,16H2,1-6H3,(H,32,34)
InChIKeyNCTZPRBDVSHVFW-UHFFFAOYSA-N
MW569.08 g/mol
LogP5.50
Rot. Bonds7

About methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322711) has the molecular formula C29H34ClFN6O3 and a molecular weight of 569.08 g/mol. Its IUPAC name is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322711
Molecular FormulaC29H34ClFN6O3
Molecular Weight569.08 g/mol
Exact Mass568.24
IUPAC Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCCCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C29H34ClFN6O3/c1-7-8-22-26(34-19-9-10-20(30)21(31)14-19)32-15-23(35-22)27(38)37-12-11-36(16-29(37,4)5)24-13-17(2)25(18(3)33-24)28(39)40-6/h9-10,13-15H,7-8,11-12,16H2,1-6H3,(H,32,34)
InChIKeyNCTZPRBDVSHVFW-UHFFFAOYSA-N
XLogP5.50
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.08
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
Isopropyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54580185
Ethyl 5-chloro-6-(4-{[(2-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54580995
Ethyl 5-chloro-6-(4-{[(3,4-difluorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54583974
Methyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54585098

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322711) is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is CCCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is NCTZPRBDVSHVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O3/c1-7-8-22-26(34-19-9-10-20(30)21(31)14-19)32-15-23(35-22)27(38)37-12-11-36(16-29(37,4)5)24-13-17(2)25(18(3)33-24)28(39)40-6/h9-10,13-15H,7-8,11-12,16H2,1-6H3,(H,32,34).
What are the key properties of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 569.08 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).